MMsINC Database Search


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MMsINC code: MMs02695205

Type: Neutral
Formula: C₁₅H₁₄N₄S₂

SMILES:

S(Cc1nc2n(c1)C=CC=C2)C(=S)NCc1cccnc1

InChI:

InChI=1/C15H14N4S2/c20-15(17-9-12-4-3-6-16-8-12)21-11-13-10-19-7-2-1-5-14(19)18-13/h1-8,10H,9,11H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2222 kcal/mol

Physical Properties
Molecular Weight: 314.437 g/mol	logS: -3.70733	SlogP: 3.6163	Reactive groups: 0

Topological Properties
Globularity: 0.0478756	Sterimol/B1: 2.75343	Sterimol/B2: 3.11328	Sterimol/B3: 4.93829
Sterimol/B4: 5.02426	Sterimol/L: 18.6443

Surface and Volume Properties
Accessible surface: 574.567	Positive charged surface: 324.585	Negative charged surface: 249.982	Volume: 287.5
Hydrophobic surface: 408.481	Hydrophilic surface: 166.086

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.